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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-477.411173
Energy at 298.15K	-477.417517
HF Energy	-476.804900
Nuclear repulsion energy	108.284249

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3014	16.23
2	A'	3126	2968	17.28
3	A'	3097	2941	15.38
4	A'	2770	2630	1.87
5	A'	1530	1453	2.35
6	A'	1516	1439	2.93
7	A'	1424	1352	4.37
8	A'	1315	1249	26.86
9	A'	1131	1074	1.62
10	A'	1023	971	2.70
11	A'	874	830	1.03
12	A'	711	675	0.54
13	A'	307	292	1.86
14	A"	3182	3021	18.10
15	A"	3159	2999	0.00
16	A"	1521	1444	8.98
17	A"	1288	1223	0.55
18	A"	1064	1010	0.46
19	A"	801	760	2.83
20	A"	276	262	1.51
21	A"	197	187	15.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.503	0.667	0.000
C2	0.000	0.829	0.000
S3	-0.750	-0.825	0.000
H4	1.979	1.642	0.000
H5	1.831	0.124	0.880
H6	1.831	0.124	-0.880
H7	-0.323	1.369	0.882
H8	-0.323	1.369	-0.882
H9	-2.018	-0.412	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5119	2.7021	1.0851	1.0849	1.0849	2.1457	2.1457	3.6822
C2	1.5119		1.8160	2.1397	2.1508	2.1508	1.0831	1.0831	2.3686
S3	2.7021	1.8160		3.6787	2.8873	2.8873	2.4023	2.4023	1.3332
H4	1.0851	2.1397	3.6787		1.7609	1.7609	2.4804	2.4804	4.4936
H5	1.0849	2.1508	2.8873	1.7609		1.7597	2.4878	3.0486	3.9843
H6	1.0849	2.1508	2.8873	1.7609	1.7597		3.0486	2.4878	3.9843
H7	2.1457	1.0831	2.4023	2.4804	2.4878	3.0486		1.7645	2.6116
H8	2.1457	1.0831	2.4023	2.4804	3.0486	2.4878	1.7645		2.6116
H9	3.6822	2.3686	1.3332	4.4936	3.9843	3.9843	2.6116	2.6116

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.222	C1	C2	H7	110.460
C1	C2	H8	110.460	C2	C1	H4	109.867
C2	C1	H5	110.765	C2	C1	H6	110.765
C2	S3	H9	96.343	S3	C2	H7	109.297
S3	C2	H8	109.297	H4	C1	H5	108.491
H4	C1	H6	108.491	H5	C1	H6	108.392
H7	C2	H8	109.081

	hartrees
Energy at 0K	-477.411915
Energy at 298.15K	-477.418301
HF Energy	-476.805400
Nuclear repulsion energy	107.986348

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3183	3022	17.19
2	A	3164	3003	17.18
3	A	3153	2994	5.99
4	A	3121	2963	10.96
5	A	3091	2935	19.59
6	A	2765	2625	1.79
7	A	1524	1447	2.64
8	A	1519	1442	9.64
9	A	1501	1425	1.46
10	A	1423	1351	4.40
11	A	1323	1256	17.07
12	A	1301	1235	2.47
13	A	1137	1080	6.01
14	A	1090	1035	0.50
15	A	1014	963	5.29
16	A	886	842	5.93
17	A	752	714	1.66
18	A	692	657	2.14
19	A	334	317	1.54
20	A	281	267	0.89
21	A	214	203	14.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.621	-0.351	-0.053
C2	0.493	0.646	0.090
S3	-1.153	-0.100	-0.078
H4	2.584	0.149	0.013
H5	1.574	-1.097	0.733
H6	1.558	-0.863	-1.006
H7	0.549	1.176	1.033
H8	0.532	1.387	-0.701
H9	-1.039	-0.929	0.961

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5120	2.7850	1.0867	1.0855	1.0842	2.1583	2.1510	2.9045
C2	1.5120		1.8140	2.1503	2.1497	2.1480	1.0835	1.0850	2.3628
S3	2.7850	1.8140		3.7455	3.0143	2.9651	2.3996	2.3317	1.3339
H4	1.0867	2.1503	3.7455		1.7588	1.7653	2.4965	2.5004	3.8964
H5	1.0855	2.1497	3.0143	1.7588		1.7551	2.5114	3.0524	2.6277
H6	1.0842	2.1480	2.9651	1.7653	1.7551		3.0553	2.4925	3.2581
H7	2.1583	1.0835	2.3996	2.4965	2.5114	3.0553		1.7472	2.6376
H8	2.1510	1.0850	2.3317	2.5004	3.0524	2.4925	1.7472		3.2547
H9	2.9045	2.3628	1.3339	3.8964	2.6277	3.2581	2.6376	3.2547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.408	C1	C2	H7	111.448
C1	C2	H8	110.768	C2	C1	H4	110.612
C2	C1	H5	110.631	C2	C1	H6	110.574
C2	S3	H9	96.087	S3	C2	H7	109.206
S3	C2	H8	104.253	H4	C1	H5	108.134
H4	C1	H6	108.820	H5	C1	H6	107.986
H7	C2	H8	107.359

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)